Anticipating molecular polarity. III A graph-theoretical approach to semiempirical pi-polarizations of non-alternant monocycles and bicycles

Authors
Frederiksen, MU Langler, RF Staples, MA Verma, SD
Citation
Mu. Frederiksen et al., Anticipating molecular polarity. III A graph-theoretical approach to semiempirical pi-polarizations of non-alternant monocycles and bicycles, AUST J CHEM, 53(6), 2000, pp. 481-486
Citations number
4
Categorie Soggetti
Chemistry
Journal title
AUSTRALIAN JOURNAL OF CHEMISTRY
ISSN journal
00049425 → ACNP
Volume
53
Issue
6
Year of publication
2000
Pages
481 - 486
Database
ISI
SICI code
0004-9425(2000)53:6<481:AMPIAG>2.0.ZU;2-2
Abstract
A straightforward graph-theoretical approach to anticipating PM3 semiempiri cal molecular orbital pi-polarizations for non-alternant monocycles and bic ycles is described. This approach allows one to see the relationship betwee n hydrocarbon structural relatives and their calculated polarities.